[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine

C19H31N3O2 — CID 68621026

IUPAC[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine
SMILESCC1(C)O[C@@H]2[C@H](CN)NC[C@@H]2O1.c1ccc(CC2CCCN2)cc1
InChIInChI=1S/C11H15N.C8H16N2O2/c1-2-5-10(6-3-1)9-11-7-4-8-12-11;1-8(2)11-6-4-10-5(3-9)7(6)12-8/h1-3,5-6,11-12H,4,7-9H2;5-7,10H,3-4,9H2,1-2H3/t;5-,6-,7+/m.0/s1
InChIKeySKGWCBGXPASQMR-KISWOZELSA-N
MW333.48 g/mol
LogP1.42
Rot. Bonds3

About [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine

[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine (PubChem CID 68621026) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine
PubChem CID68621026
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine
SMILESCC1(C)O[C@@H]2[C@H](CN)NC[C@@H]2O1.c1ccc(CC2CCCN2)cc1
InChIInChI=1S/C11H15N.C8H16N2O2/c1-2-5-10(6-3-1)9-11-7-4-8-12-11;1-8(2)11-6-4-10-5(3-9)7(6)12-8/h1-3,5-6,11-12H,4,7-9H2;5-7,10H,3-4,9H2,1-2H3/t;5-,6-,7+/m.0/s1
InChIKeySKGWCBGXPASQMR-KISWOZELSA-N
XLogP1.42
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine?
The IUPAC name of [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine (CID 68621026) is [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine.
What is the SMILES notation for [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine?
The canonical SMILES for [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine is CC1(C)O[C@@H]2[C@H](CN)NC[C@@H]2O1.c1ccc(CC2CCCN2)cc1.
What is the InChIKey of [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine?
The InChIKey is SKGWCBGXPASQMR-KISWOZELSA-N. The full InChI is InChI=1S/C11H15N.C8H16N2O2/c1-2-5-10(6-3-1)9-11-7-4-8-12-11;1-8(2)11-6-4-10-5(3-9)7(6)12-8/h1-3,5-6,11-12H,4,7-9H2;5-7,10H,3-4,9H2,1-2H3/t;5-,6-,7+/m.0/s1.
What are the key properties of [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine?
[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine has a molecular weight of 333.48 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanamine;2-benzylpyrrolidine is sourced from PubChem (CID 68621026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).